5-[4-Carboxy-2-(4-octadecanoylamino-benzoylamino)-phenoxy]-isophthalic acid

ID: ALA289883

Chembl Id: CHEMBL289883

PubChem CID: 10842455

Max Phase: Preclinical

Molecular Formula: C40H50N2O9

Molecular Weight: 702.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)O)ccc2Oc2cc(C(=O)O)cc(C(=O)O)c2)cc1

Standard InChI:  InChI=1S/C40H50N2O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-36(43)41-32-21-18-28(19-22-32)37(44)42-34-27-29(38(45)46)20-23-35(34)51-33-25-30(39(47)48)24-31(26-33)40(49)50/h18-27H,2-17H2,1H3,(H,41,43)(H,42,44)(H,45,46)(H,47,48)(H,49,50)

Standard InChI Key:  RJDPPFGDOQJPLN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA289883

   5-[4-Carboxy-2-(4-octadecanoylamino-benzoylamino)-phenoxy]-isophthalic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 702.84

Molecular Weight (Monoisotopic): 702.3516

AlogP: 10.03

#Rotatable Bonds: 24

Polar Surface Area: 179.33

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.24

CX Basic pKa: ┄

CX LogP: 10.14

CX LogD: 0.54

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.06

Np Likeness Score: -0.57

References

1. Hiramatsu Y, Tsukida T, Nakai Y, Inoue Y, Kondo H..  (2000)  Study on selectin blocker. 8. Lead discovery of a non-sugar antagonist using a 3D-pharmacophore model.,  43  (8): [PMID:10780903] [10.1021/jm990342j]

Source

Source(1):

• Scientific Literature